REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1upp_1_I DATA FIRST_RESID 1 DATA SEQUENCE MQVWPILNLK KYETLSYLPP LTTDQLARQV DYLLNNKWVP CLEFETDHGF DATA SEQUENCE VYREHHNSPG YYDGRYWTMW KLPMFGCTDP AQVLNELEEC KKEYPNAFIR DATA SEQUENCE IIGFDSNREV QCISFIAYKP AGY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 Q N 1.703 121.540 119.800 0.061 0.000 2.235 2 Q HA 0.746 5.086 4.340 0.000 0.000 0.256 2 Q C -0.982 175.081 176.000 0.104 0.000 0.951 2 Q CA -1.100 54.750 55.803 0.078 0.000 0.890 2 Q CB 3.261 32.059 28.738 0.099 0.000 1.279 2 Q HN 0.632 nan 8.270 nan 0.000 0.444 3 V N 2.188 122.158 119.914 0.093 0.000 2.370 3 V HA 0.145 4.265 4.120 0.000 0.000 0.279 3 V C -0.357 175.833 176.094 0.159 0.000 1.029 3 V CA -0.775 61.592 62.300 0.112 0.000 0.870 3 V CB 0.704 32.563 31.823 0.061 0.000 0.984 3 V HN 0.710 nan 8.190 nan 0.000 0.451 4 W N 7.800 129.107 121.300 0.012 0.000 2.251 4 W HA 0.222 4.882 4.660 0.000 0.000 0.327 4 W C -2.156 174.369 176.519 0.010 0.000 1.361 4 W CA -1.328 56.028 57.345 0.018 0.000 1.234 4 W CB 1.115 30.593 29.460 0.029 0.000 1.212 4 W HN 0.430 nan 8.180 nan 0.000 0.557 5 P HA 0.030 nan 4.420 nan 0.000 0.271 5 P C 0.214 177.349 177.300 -0.275 0.000 1.244 5 P CA 0.007 62.876 63.100 -0.386 0.000 0.793 5 P CB 1.149 32.570 31.700 -0.466 0.000 0.984 6 I N -0.760 119.716 120.570 -0.158 0.000 3.971 6 I HA 0.167 4.337 4.170 0.000 0.000 0.303 6 I C 0.475 176.540 176.117 -0.088 0.000 1.233 6 I CA 0.522 61.772 61.300 -0.083 0.000 1.346 6 I CB 0.221 38.195 38.000 -0.043 0.000 1.273 6 I HN 0.140 nan 8.210 nan 0.000 0.448 7 L N 1.430 122.592 121.223 -0.102 0.000 2.322 7 L HA 0.342 4.682 4.340 0.000 0.000 0.279 7 L C -0.088 176.720 176.870 -0.103 0.000 1.036 7 L CA -0.682 54.106 54.840 -0.087 0.000 0.807 7 L CB 0.827 42.844 42.059 -0.071 0.000 1.226 7 L HN 0.202 nan 8.230 nan 0.000 0.433 8 N N 2.963 121.613 118.700 -0.083 0.000 2.738 8 N HA -0.192 4.548 4.740 0.000 0.000 0.249 8 N C -0.270 175.194 175.510 -0.076 0.000 1.047 8 N CA 0.651 53.660 53.050 -0.068 0.000 0.707 8 N CB -0.841 37.605 38.487 -0.068 0.000 0.937 8 N HN 0.532 nan 8.380 nan 0.000 0.545 9 L N -0.843 120.317 121.223 -0.104 0.000 3.202 9 L HA 0.132 4.472 4.340 0.000 0.000 0.278 9 L C 0.418 177.220 176.870 -0.114 0.000 1.268 9 L CA -0.371 54.399 54.840 -0.117 0.000 1.034 9 L CB 0.263 42.210 42.059 -0.187 0.000 1.407 9 L HN -0.048 nan 8.230 nan 0.000 0.581 10 K N 1.786 122.090 120.400 -0.160 0.000 2.527 10 K HA 0.075 4.395 4.320 0.000 0.000 0.278 10 K C -0.063 176.330 176.600 -0.346 0.000 0.981 10 K CA 0.463 56.532 56.287 -0.364 0.000 1.009 10 K CB 0.730 32.892 32.500 -0.563 0.000 0.895 10 K HN -0.010 nan 8.250 nan 0.000 0.493 11 K N 1.959 122.088 120.400 -0.452 0.000 2.443 11 K HA 0.306 4.626 4.320 0.000 0.000 0.251 11 K C -0.319 176.046 176.600 -0.392 0.000 0.972 11 K CA -0.676 55.428 56.287 -0.305 0.000 0.833 11 K CB 1.233 33.669 32.500 -0.106 0.000 1.317 11 K HN 0.433 nan 8.250 nan 0.000 0.441 12 Y N 1.055 121.445 120.300 0.149 0.000 2.699 12 Y HA 0.140 4.690 4.550 0.000 0.000 0.282 12 Y C 0.288 176.238 175.900 0.083 0.000 1.058 12 Y CA -0.420 57.755 58.100 0.124 0.000 1.194 12 Y CB 0.460 38.998 38.460 0.130 0.000 1.193 12 Y HN 0.565 nan 8.280 nan 0.000 0.562 13 E N -0.972 119.329 120.200 0.169 0.000 3.582 13 E HA -0.210 4.140 4.350 0.000 0.000 0.231 13 E C -0.212 176.481 176.600 0.155 0.000 1.450 13 E CA 1.105 57.576 56.400 0.117 0.000 2.201 13 E CB -0.885 28.829 29.700 0.024 0.000 2.094 13 E HN 0.302 nan 8.360 nan 0.000 0.494 14 T N 1.739 116.356 114.554 0.106 0.000 2.822 14 T HA 0.240 4.590 4.350 0.000 0.000 0.288 14 T C 1.486 176.271 174.700 0.143 0.000 0.991 14 T CA 1.297 63.463 62.100 0.110 0.000 1.176 14 T CB -0.252 68.666 68.868 0.083 0.000 0.951 14 T HN 0.440 nan 8.240 nan 0.000 0.526 15 L N 1.489 122.791 121.223 0.131 0.000 3.294 15 L HA -0.235 4.105 4.340 0.000 0.000 0.437 15 L C 1.967 178.923 176.870 0.143 0.000 0.749 15 L CA 0.854 55.751 54.840 0.096 0.000 2.510 15 L CB -2.003 40.065 42.059 0.015 0.000 1.159 15 L HN 0.747 nan 8.230 nan 0.000 0.602 16 S N -1.024 114.807 115.700 0.219 0.000 2.561 16 S HA 0.012 4.482 4.470 0.000 0.000 0.225 16 S C 1.167 175.820 174.600 0.089 0.000 0.977 16 S CA 0.765 59.087 58.200 0.203 0.000 0.926 16 S CB -0.267 63.102 63.200 0.282 0.000 0.769 16 S HN 0.556 nan 8.310 nan 0.000 0.533 17 Y N 1.478 121.846 120.300 0.114 0.000 2.461 17 Y HA 0.498 5.048 4.550 0.000 0.000 0.277 17 Y C 0.810 176.763 175.900 0.088 0.000 1.182 17 Y CA -0.559 57.609 58.100 0.114 0.000 1.276 17 Y CB -0.093 38.404 38.460 0.062 0.000 1.087 17 Y HN 0.242 nan 8.280 nan 0.000 0.519 18 L N 0.230 121.549 121.223 0.159 0.000 2.416 18 L HA 0.430 4.770 4.340 0.000 0.000 0.263 18 L C -2.014 174.898 176.870 0.069 0.000 1.065 18 L CA -2.258 52.641 54.840 0.099 0.000 0.798 18 L CB 0.358 42.452 42.059 0.059 0.000 1.267 18 L HN -0.145 nan 8.230 nan 0.000 0.467 19 P HA 0.169 nan 4.420 nan 0.000 0.271 19 P C -2.431 174.877 177.300 0.013 0.000 1.216 19 P CA -0.846 62.272 63.100 0.031 0.000 0.776 19 P CB -0.310 31.404 31.700 0.023 0.000 0.881 20 P HA -0.044 nan 4.420 nan 0.000 0.263 20 P C -0.306 176.982 177.300 -0.019 0.000 1.168 20 P CA 0.485 63.582 63.100 -0.005 0.000 0.759 20 P CB 0.243 31.939 31.700 -0.006 0.000 0.782 21 L N 2.328 123.527 121.223 -0.040 0.000 2.455 21 L HA 0.122 4.462 4.340 0.000 0.000 0.272 21 L C 1.467 178.315 176.870 -0.036 0.000 1.174 21 L CA -0.252 54.552 54.840 -0.060 0.000 0.869 21 L CB -0.025 41.963 42.059 -0.118 0.000 1.130 21 L HN 0.495 nan 8.230 nan 0.000 0.474 22 T N -1.318 113.218 114.554 -0.030 0.000 2.766 22 T HA 0.045 4.395 4.350 0.000 0.000 0.295 22 T C 1.306 175.998 174.700 -0.013 0.000 1.024 22 T CA -0.488 61.603 62.100 -0.016 0.000 1.018 22 T CB 0.921 69.782 68.868 -0.012 0.000 1.002 22 T HN 0.644 nan 8.240 nan 0.000 0.532 23 T N 1.088 115.642 114.554 -0.000 0.000 2.685 23 T HA -0.155 4.195 4.350 0.000 0.000 0.268 23 T C 1.489 176.193 174.700 0.006 0.000 1.034 23 T CA 1.876 63.981 62.100 0.007 0.000 1.149 23 T CB -0.558 68.317 68.868 0.012 0.000 0.860 23 T HN 0.677 nan 8.240 nan 0.000 0.449 24 D N 0.926 121.327 120.400 0.002 0.000 2.117 24 D HA -0.058 4.582 4.640 0.000 0.000 0.198 24 D C 2.393 178.689 176.300 -0.006 0.000 0.982 24 D CA 0.893 54.894 54.000 0.003 0.000 0.828 24 D CB -0.383 40.418 40.800 0.002 0.000 0.967 24 D HN 0.472 nan 8.370 nan 0.000 0.464 25 Q N -0.038 119.749 119.800 -0.022 0.000 2.045 25 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 25 Q C 2.234 178.191 176.000 -0.072 0.000 0.991 25 Q CA 0.887 56.661 55.803 -0.048 0.000 0.851 25 Q CB -0.249 28.453 28.738 -0.059 0.000 0.911 25 Q HN 0.171 nan 8.270 nan 0.000 0.418 26 L N 0.796 121.975 121.223 -0.072 0.000 1.971 26 L HA -0.242 4.098 4.340 0.000 0.000 0.215 26 L C 2.230 179.113 176.870 0.021 0.000 1.072 26 L CA 2.420 57.220 54.840 -0.066 0.000 0.758 26 L CB -1.152 40.903 42.059 -0.006 0.000 0.889 26 L HN 0.201 nan 8.230 nan 0.000 0.433 27 A N -0.462 122.381 122.820 0.038 0.000 1.896 27 A HA -0.301 4.019 4.320 0.000 0.000 0.220 27 A C 2.343 179.971 177.584 0.072 0.000 1.206 27 A CA 2.293 54.366 52.037 0.060 0.000 0.647 27 A CB -0.699 18.327 19.000 0.043 0.000 0.828 27 A HN 0.536 nan 8.150 nan 0.000 0.455 28 R N -0.830 119.698 120.500 0.046 0.000 2.096 28 R HA -0.116 4.224 4.340 0.000 0.000 0.235 28 R C 2.235 178.603 176.300 0.113 0.000 1.127 28 R CA 1.409 57.545 56.100 0.060 0.000 0.968 28 R CB -0.599 29.714 30.300 0.021 0.000 0.861 28 R HN 0.656 nan 8.270 nan 0.000 0.440 29 Q N 0.271 120.127 119.800 0.092 0.000 2.079 29 Q HA -0.055 4.285 4.340 0.000 0.000 0.200 29 Q C 2.363 178.602 176.000 0.399 0.000 0.974 29 Q CA 1.079 57.013 55.803 0.219 0.000 0.840 29 Q CB -0.568 28.182 28.738 0.020 0.000 0.898 29 Q HN 0.154 nan 8.270 nan 0.000 0.430 30 V N 2.171 122.283 119.914 0.330 0.000 2.332 30 V HA -0.259 3.862 4.120 0.000 0.000 0.248 30 V C 1.798 178.009 176.094 0.194 0.000 1.055 30 V CA 2.110 64.570 62.300 0.267 0.000 1.038 30 V CB -0.629 31.310 31.823 0.194 0.000 0.651 30 V HN 0.250 nan 8.190 nan 0.000 0.450 31 D N -1.029 119.471 120.400 0.166 0.000 2.117 31 D HA -0.192 4.448 4.640 0.000 0.000 0.197 31 D C 1.962 178.336 176.300 0.124 0.000 0.987 31 D CA 1.586 55.657 54.000 0.118 0.000 0.829 31 D CB -0.369 40.487 40.800 0.093 0.000 0.961 31 D HN 0.583 nan 8.370 nan 0.000 0.460 32 Y N 2.003 122.348 120.300 0.074 0.000 2.128 32 Y HA -0.243 4.307 4.550 0.000 0.000 0.284 32 Y C 2.111 178.064 175.900 0.088 0.000 1.154 32 Y CA 1.171 59.314 58.100 0.071 0.000 1.149 32 Y CB -0.512 38.021 38.460 0.122 0.000 0.976 32 Y HN -0.037 nan 8.280 nan 0.000 0.505 33 L N 0.613 121.912 121.223 0.127 0.000 1.989 33 L HA -0.219 4.122 4.340 0.000 0.000 0.211 33 L C 1.965 178.812 176.870 -0.037 0.000 1.071 33 L CA 2.044 56.975 54.840 0.153 0.000 0.749 33 L CB -1.405 40.822 42.059 0.279 0.000 0.890 33 L HN 0.400 nan 8.230 nan 0.000 0.431 34 L N -0.211 121.004 121.223 -0.013 0.000 2.240 34 L HA -0.058 4.282 4.340 0.000 0.000 0.211 34 L C 2.105 178.893 176.870 -0.137 0.000 1.106 34 L CA 0.486 55.305 54.840 -0.036 0.000 0.793 34 L CB -0.630 41.439 42.059 0.017 0.000 0.927 34 L HN 0.356 nan 8.230 nan 0.000 0.446 35 N N 0.137 118.727 118.700 -0.183 0.000 2.396 35 N HA -0.097 4.643 4.740 0.000 0.000 0.180 35 N C 1.047 176.330 175.510 -0.379 0.000 1.028 35 N CA 0.760 53.683 53.050 -0.212 0.000 0.893 35 N CB -0.182 38.225 38.487 -0.132 0.000 0.967 35 N HN 0.364 nan 8.380 nan 0.000 0.440 36 N N 1.558 119.843 118.700 -0.693 0.000 2.370 36 N HA 0.003 4.743 4.740 0.000 0.000 0.198 36 N C -0.333 174.635 175.510 -0.903 0.000 1.156 36 N CA 0.169 52.579 53.050 -1.067 0.000 0.839 36 N CB 0.346 37.460 38.487 -2.288 0.000 0.989 36 N HN 0.043 nan 8.380 nan 0.000 0.468 37 K N -0.168 119.971 120.400 -0.433 0.000 3.071 37 K HA -0.160 4.160 4.320 0.000 0.000 0.265 37 K C -0.704 175.894 176.600 -0.004 0.000 1.060 37 K CA 0.692 56.876 56.287 -0.172 0.000 0.767 37 K CB -1.867 30.558 32.500 -0.124 0.000 1.241 37 K HN 0.320 nan 8.250 nan 0.000 0.486 38 W N 0.014 121.314 121.300 0.000 0.000 2.509 38 W HA 0.451 5.111 4.660 0.000 0.000 0.351 38 W C 0.619 177.181 176.519 0.071 0.000 1.107 38 W CA -1.037 56.328 57.345 0.033 0.000 1.264 38 W CB 0.825 30.276 29.460 -0.016 0.000 1.312 38 W HN -0.240 nan 8.180 nan 0.000 0.608 39 V N 4.502 124.639 119.914 0.373 0.000 2.364 39 V HA 0.180 4.300 4.120 0.000 0.000 0.272 39 V C -1.810 174.400 176.094 0.195 0.000 1.036 39 V CA -2.002 60.463 62.300 0.275 0.000 0.880 39 V CB 0.850 32.879 31.823 0.344 0.000 0.991 39 V HN 0.176 nan 8.190 nan 0.000 0.460 40 P HA 0.149 nan 4.420 nan 0.000 0.268 40 P C -0.520 176.800 177.300 0.034 0.000 1.204 40 P CA -0.000 63.125 63.100 0.042 0.000 0.768 40 P CB 0.806 32.532 31.700 0.043 0.000 0.842 41 C N 4.367 123.665 119.300 -0.002 0.000 2.783 41 C HA 0.607 5.067 4.460 0.000 0.000 0.312 41 C C -1.012 173.994 174.990 0.028 0.000 1.182 41 C CA -0.426 58.626 59.018 0.056 0.000 1.432 41 C CB 0.831 28.679 27.740 0.181 0.000 1.933 41 C HN 0.398 nan 8.230 nan 0.000 0.473 42 L N 3.876 125.179 121.223 0.134 0.000 2.330 42 L HA 0.721 5.061 4.340 0.000 0.000 0.271 42 L C -0.037 177.001 176.870 0.280 0.000 1.013 42 L CA 0.246 55.176 54.840 0.151 0.000 0.816 42 L CB 1.603 43.739 42.059 0.128 0.000 1.287 42 L HN 0.672 nan 8.230 nan 0.000 0.435 43 E N 1.657 122.030 120.200 0.288 0.000 2.356 43 E HA 0.620 4.971 4.350 0.000 0.000 0.275 43 E C -1.663 175.251 176.600 0.523 0.000 0.904 43 E CA -0.620 55.998 56.400 0.364 0.000 0.757 43 E CB 2.794 32.653 29.700 0.265 0.000 1.232 43 E HN 0.331 nan 8.360 nan 0.000 0.442 44 F N -0.523 119.579 119.950 0.254 0.000 2.626 44 F HA 0.806 5.333 4.527 0.000 0.000 0.311 44 F C -0.996 174.640 175.800 -0.272 0.000 1.088 44 F CA -1.130 56.891 58.000 0.035 0.000 0.949 44 F CB 1.779 40.696 39.000 -0.139 0.000 1.322 44 F HN 0.293 nan 8.300 nan 0.000 0.461 45 E N 0.176 120.074 120.200 -0.503 0.000 2.313 45 E HA 0.327 4.677 4.350 0.000 0.000 0.280 45 E C -0.396 175.976 176.600 -0.380 0.000 0.898 45 E CA -0.134 55.782 56.400 -0.808 0.000 0.803 45 E CB 1.605 30.116 29.700 -1.981 0.000 1.286 45 E HN 0.774 nan 8.360 nan 0.000 0.401 46 T N 1.172 115.610 114.554 -0.193 0.000 2.939 46 T HA 0.068 4.418 4.350 0.000 0.000 0.254 46 T C 0.855 175.495 174.700 -0.101 0.000 1.041 46 T CA 0.875 62.932 62.100 -0.070 0.000 1.142 46 T CB -0.018 68.875 68.868 0.043 0.000 0.874 46 T HN 0.280 nan 8.240 nan 0.000 0.452 47 D N 1.025 121.333 120.400 -0.154 0.000 2.394 47 D HA 0.107 4.748 4.640 0.000 0.000 0.237 47 D C 0.186 176.298 176.300 -0.314 0.000 1.028 47 D CA 0.767 54.624 54.000 -0.239 0.000 0.937 47 D CB -0.334 40.283 40.800 -0.305 0.000 1.072 47 D HN 0.480 nan 8.370 nan 0.000 0.457 48 H N -0.193 118.822 119.070 -0.091 0.000 2.908 48 H HA 0.413 4.969 4.556 0.000 0.000 0.269 48 H C 1.208 176.457 175.328 -0.132 0.000 1.303 48 H CA -0.252 55.751 56.048 -0.074 0.000 1.341 48 H CB 1.147 30.945 29.762 0.060 0.000 1.519 48 H HN 0.111 nan 8.280 nan 0.000 0.505 49 G N 2.633 111.316 108.800 -0.194 0.000 2.551 49 G HA2 -0.040 3.920 3.960 0.000 0.000 0.216 49 G HA3 -0.040 3.920 3.960 0.000 0.000 0.216 49 G C -0.083 174.349 174.900 -0.781 0.000 1.137 49 G CA 0.248 44.917 45.100 -0.719 0.000 0.798 49 G HN 0.285 nan 8.290 nan 0.000 0.536 50 F N -1.258 118.753 119.950 0.102 0.000 2.593 50 F HA 0.559 5.087 4.527 0.001 0.000 0.320 50 F C 0.205 176.140 175.800 0.225 0.000 1.060 50 F CA -1.306 56.752 58.000 0.098 0.000 0.940 50 F CB 1.616 40.632 39.000 0.026 0.000 1.268 50 F HN -0.266 nan 8.300 nan 0.000 0.475 51 V N 2.103 122.220 119.914 0.339 0.000 2.963 51 V HA 0.159 4.279 4.120 0.000 0.000 0.306 51 V C -0.728 175.594 176.094 0.380 0.000 1.077 51 V CA 0.293 62.745 62.300 0.253 0.000 1.124 51 V CB 0.578 32.423 31.823 0.036 0.000 0.987 51 V HN 0.722 nan 8.190 nan 0.000 0.487 52 Y N 1.819 122.195 120.300 0.127 0.000 2.713 52 Y HA 0.716 5.267 4.550 0.000 0.000 0.335 52 Y C -0.782 175.191 175.900 0.122 0.000 1.222 52 Y CA -2.000 56.170 58.100 0.117 0.000 1.061 52 Y CB 1.373 39.882 38.460 0.081 0.000 1.314 52 Y HN 0.392 nan 8.280 nan 0.000 0.453 53 R N 1.470 122.041 120.500 0.119 0.000 2.415 53 R HA 0.268 4.608 4.340 0.000 0.000 0.292 53 R C -0.023 176.320 176.300 0.071 0.000 1.295 53 R CA -0.455 55.674 56.100 0.047 0.000 1.137 53 R CB 1.672 32.019 30.300 0.078 0.000 1.135 53 R HN 0.957 nan 8.270 nan 0.000 0.560 54 E N 0.644 120.839 120.200 -0.008 0.000 2.099 54 E HA -0.033 4.317 4.350 0.000 0.000 0.191 54 E C 0.473 176.935 176.600 -0.230 0.000 0.962 54 E CA 0.828 57.153 56.400 -0.125 0.000 0.826 54 E CB 0.394 29.957 29.700 -0.228 0.000 0.788 54 E HN 0.600 nan 8.360 nan 0.000 0.461 55 H N -1.708 117.443 119.070 0.135 0.000 2.592 55 H HA 0.282 4.838 4.556 0.001 0.000 0.265 55 H C 0.121 175.441 175.328 -0.014 0.000 0.955 55 H CA 0.468 56.554 56.048 0.064 0.000 1.175 55 H CB 0.667 30.471 29.762 0.070 0.000 1.433 55 H HN 0.012 nan 8.280 nan 0.000 0.537 56 H N -0.256 118.720 119.070 -0.157 0.000 3.060 56 H HA 0.149 4.705 4.556 0.000 0.000 0.330 56 H C -0.728 174.526 175.328 -0.124 0.000 1.305 56 H CA -0.541 55.308 56.048 -0.332 0.000 1.209 56 H CB 1.480 30.696 29.762 -0.911 0.000 1.913 56 H HN 0.303 nan 8.280 nan 0.000 0.534 57 N N 1.486 120.046 118.700 -0.234 0.000 2.299 57 N HA 0.021 4.761 4.740 0.000 0.000 0.246 57 N C -0.090 175.325 175.510 -0.158 0.000 1.254 57 N CA -0.193 52.777 53.050 -0.133 0.000 0.879 57 N CB 1.282 39.705 38.487 -0.107 0.000 1.214 57 N HN 0.363 nan 8.380 nan 0.000 0.510 58 S N 1.318 116.918 115.700 -0.167 0.000 2.579 58 S HA 0.246 4.716 4.470 0.000 0.000 0.275 58 S C -2.491 172.091 174.600 -0.031 0.000 1.345 58 S CA -0.876 57.284 58.200 -0.067 0.000 1.031 58 S CB 0.203 63.421 63.200 0.030 0.000 0.892 58 S HN -0.036 nan 8.310 nan 0.000 0.529 59 P HA 0.119 nan 4.420 nan 0.000 0.259 59 P C 1.171 178.466 177.300 -0.009 0.000 1.155 59 P CA 1.823 64.910 63.100 -0.022 0.000 0.759 59 P CB -0.383 31.320 31.700 0.005 0.000 0.753 60 G N 1.934 110.717 108.800 -0.028 0.000 2.234 60 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 60 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 60 G C -0.140 174.752 174.900 -0.013 0.000 0.987 60 G CA -0.091 45.039 45.100 0.050 0.000 0.625 60 G HN 0.594 nan 8.290 nan 0.000 0.532 61 Y N 1.269 121.402 120.300 -0.279 0.000 2.383 61 Y HA 0.636 5.186 4.550 0.000 0.000 0.344 61 Y C -0.257 175.327 175.900 -0.528 0.000 0.986 61 Y CA -0.965 56.991 58.100 -0.240 0.000 1.175 61 Y CB 0.346 38.757 38.460 -0.082 0.000 1.152 61 Y HN 0.174 nan 8.280 nan 0.000 0.511 62 Y N 3.549 123.516 120.300 -0.556 0.000 2.512 62 Y HA 0.333 4.883 4.550 -0.000 0.000 0.348 62 Y C -0.133 175.317 175.900 -0.751 0.000 0.990 62 Y CA -1.355 56.468 58.100 -0.463 0.000 1.033 62 Y CB 1.323 39.631 38.460 -0.254 0.000 1.259 62 Y HN 0.510 nan 8.280 nan 0.000 0.461 63 D N 0.217 120.324 120.400 -0.488 0.000 2.423 63 D HA 0.360 5.000 4.640 0.000 0.000 0.255 63 D C 1.081 177.122 176.300 -0.432 0.000 1.174 63 D CA 0.969 54.629 54.000 -0.568 0.000 1.008 63 D CB 1.388 41.609 40.800 -0.965 0.000 1.101 63 D HN 0.875 nan 8.370 nan 0.000 0.516 64 G N 0.222 108.903 108.800 -0.198 0.000 2.184 64 G HA2 -0.371 3.589 3.960 0.000 0.000 0.264 64 G HA3 -0.371 3.589 3.960 0.000 0.000 0.264 64 G C 1.184 176.169 174.900 0.140 0.000 0.975 64 G CA 0.715 45.925 45.100 0.183 0.000 0.642 64 G HN 0.476 nan 8.290 nan 0.000 0.536 65 R N -1.019 119.452 120.500 -0.049 0.000 2.057 65 R HA 0.083 4.423 4.340 0.000 0.000 0.229 65 R C 0.628 176.848 176.300 -0.132 0.000 1.136 65 R CA 0.997 56.983 56.100 -0.190 0.000 0.952 65 R CB -0.139 29.930 30.300 -0.383 0.000 0.848 65 R HN 0.400 nan 8.270 nan 0.000 0.430 66 Y N 0.256 120.579 120.300 0.038 0.000 2.569 66 Y HA -0.105 4.445 4.550 0.000 0.000 0.332 66 Y C 0.388 176.450 175.900 0.270 0.000 1.120 66 Y CA -0.165 57.982 58.100 0.078 0.000 1.416 66 Y CB 0.118 38.604 38.460 0.044 0.000 1.210 66 Y HN 0.051 nan 8.280 nan 0.000 0.528 67 W N 0.924 122.270 121.300 0.076 0.000 2.380 67 W HA 0.479 5.139 4.660 -0.000 0.000 0.441 67 W C 0.184 176.609 176.519 -0.156 0.000 1.762 67 W CA -1.191 56.120 57.345 -0.056 0.000 1.905 67 W CB 0.182 29.589 29.460 -0.088 0.000 1.624 67 W HN 0.283 nan 8.180 nan 0.000 0.717 68 T N 0.555 114.972 114.554 -0.227 0.000 2.855 68 T HA 0.531 4.881 4.350 0.000 0.000 0.281 68 T C -0.465 174.020 174.700 -0.358 0.000 1.007 68 T CA -0.831 61.023 62.100 -0.409 0.000 1.009 68 T CB 0.754 69.288 68.868 -0.556 0.000 0.983 68 T HN 0.382 nan 8.240 nan 0.000 0.455 69 M N 5.623 125.190 119.600 -0.056 0.000 2.188 69 M HA 0.245 4.725 4.480 0.000 0.000 0.354 69 M C -0.308 176.211 176.300 0.365 0.000 1.342 69 M CA -0.788 54.606 55.300 0.156 0.000 1.117 69 M CB 0.402 33.076 32.600 0.123 0.000 1.670 69 M HN 0.795 nan 8.290 nan 0.000 0.466 70 W N 9.110 130.637 121.300 0.378 0.000 2.529 70 W HA 0.107 4.767 4.660 0.000 0.000 0.319 70 W C -0.042 176.571 176.519 0.156 0.000 1.362 70 W CA 0.256 57.793 57.345 0.320 0.000 1.348 70 W CB 0.259 29.865 29.460 0.243 0.000 1.403 70 W HN 0.900 nan 8.180 nan 0.000 0.519 71 K N 1.894 122.078 120.400 -0.360 0.000 1.867 71 K HA -0.307 4.013 4.320 0.000 0.000 0.140 71 K C -0.218 176.342 176.600 -0.068 0.000 1.408 71 K CA 1.168 57.279 56.287 -0.294 0.000 0.461 71 K CB -1.405 30.892 32.500 -0.339 0.000 0.594 71 K HN 0.498 nan 8.250 nan 0.000 0.888 72 L N 1.337 122.539 121.223 -0.036 0.000 2.286 72 L HA 0.466 4.806 4.340 0.000 0.000 0.265 72 L C -2.331 174.490 176.870 -0.082 0.000 1.012 72 L CA -2.416 52.405 54.840 -0.032 0.000 0.818 72 L CB 1.412 43.462 42.059 -0.014 0.000 1.337 72 L HN 0.378 nan 8.230 nan 0.000 0.438 73 P HA 0.030 nan 4.420 nan 0.000 0.262 73 P C -0.604 176.268 177.300 -0.714 0.000 1.182 73 P CA 0.444 63.278 63.100 -0.444 0.000 0.761 73 P CB 0.225 31.471 31.700 -0.757 0.000 0.795 74 M N 3.688 123.076 119.600 -0.354 0.000 3.436 74 M HA 0.167 4.647 4.480 0.000 0.000 0.240 74 M C -0.353 175.852 176.300 -0.159 0.000 1.469 74 M CA -0.002 55.184 55.300 -0.191 0.000 1.622 74 M CB -0.936 31.644 32.600 -0.034 0.000 1.098 74 M HN 0.186 nan 8.290 nan 0.000 0.568 75 F N 0.191 120.186 119.950 0.074 0.000 2.496 75 F HA 0.408 4.935 4.527 0.000 0.000 0.344 75 F C 1.659 177.490 175.800 0.052 0.000 1.155 75 F CA 0.751 58.787 58.000 0.061 0.000 1.302 75 F CB 0.072 39.093 39.000 0.035 0.000 1.159 75 F HN 0.722 nan 8.300 nan 0.000 0.595 76 G N -0.407 108.535 108.800 0.238 0.000 2.377 76 G HA2 -0.380 3.580 3.960 0.000 0.000 0.250 76 G HA3 -0.380 3.580 3.960 0.000 0.000 0.250 76 G C 0.552 175.511 174.900 0.099 0.000 1.039 76 G CA -0.105 45.077 45.100 0.138 0.000 0.625 76 G HN 1.006 nan 8.290 nan 0.000 0.526 77 C N 2.932 122.288 119.300 0.093 0.000 2.437 77 C HA 0.471 4.931 4.460 0.000 0.000 0.399 77 C C 2.042 177.067 174.990 0.058 0.000 1.478 77 C CA 1.914 60.973 59.018 0.067 0.000 1.538 77 C CB -0.400 27.375 27.740 0.059 0.000 2.506 77 C HN 0.996 nan 8.230 nan 0.000 0.603 78 T N 0.374 114.956 114.554 0.046 0.000 3.043 78 T HA 0.195 4.545 4.350 0.000 0.000 0.272 78 T C -0.393 174.326 174.700 0.032 0.000 0.990 78 T CA -0.051 62.070 62.100 0.034 0.000 0.897 78 T CB -0.055 68.829 68.868 0.027 0.000 1.111 78 T HN 0.764 nan 8.240 nan 0.000 0.529 79 D N 2.173 122.596 120.400 0.038 0.000 2.408 79 D HA 0.375 5.015 4.640 0.000 0.000 0.243 79 D C -1.836 174.491 176.300 0.044 0.000 1.075 79 D CA -2.624 51.398 54.000 0.037 0.000 0.832 79 D CB 2.509 43.330 40.800 0.035 0.000 1.162 79 D HN -0.153 nan 8.370 nan 0.000 0.515 80 P HA -0.037 nan 4.420 nan 0.000 0.221 80 P C 1.016 178.346 177.300 0.051 0.000 1.150 80 P CA 0.630 63.763 63.100 0.055 0.000 0.800 80 P CB 0.224 31.959 31.700 0.058 0.000 0.787 81 A N 0.536 123.381 122.820 0.042 0.000 1.933 81 A HA -0.233 4.087 4.320 0.000 0.000 0.218 81 A C 2.358 179.964 177.584 0.037 0.000 1.175 81 A CA 1.503 53.561 52.037 0.036 0.000 0.628 81 A CB -1.336 17.682 19.000 0.030 0.000 0.814 81 A HN 0.186 nan 8.150 nan 0.000 0.444 82 Q N -0.352 119.473 119.800 0.042 0.000 2.045 82 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 82 Q C 2.159 178.189 176.000 0.051 0.000 0.991 82 Q CA 2.065 57.896 55.803 0.047 0.000 0.851 82 Q CB -0.564 28.203 28.738 0.050 0.000 0.911 82 Q HN 0.526 nan 8.270 nan 0.000 0.418 83 V N 1.138 121.083 119.914 0.052 0.000 2.295 83 V HA -0.243 3.877 4.120 0.000 0.000 0.246 83 V C 2.238 178.354 176.094 0.036 0.000 1.049 83 V CA 1.538 63.869 62.300 0.051 0.000 1.024 83 V CB -0.606 31.254 31.823 0.061 0.000 0.648 83 V HN 0.337 nan 8.190 nan 0.000 0.447 84 L N -0.002 121.245 121.223 0.039 0.000 2.141 84 L HA -0.135 4.206 4.340 0.000 0.000 0.209 84 L C 2.570 179.440 176.870 -0.000 0.000 1.094 84 L CA 1.250 56.106 54.840 0.026 0.000 0.763 84 L CB -0.719 41.362 42.059 0.036 0.000 0.908 84 L HN 0.412 nan 8.230 nan 0.000 0.437 85 N N 0.032 118.738 118.700 0.011 0.000 2.043 85 N HA -0.196 4.544 4.740 0.000 0.000 0.193 85 N C 1.749 177.252 175.510 -0.012 0.000 1.037 85 N CA 1.330 54.383 53.050 0.005 0.000 0.851 85 N CB -0.035 38.468 38.487 0.026 0.000 1.027 85 N HN 0.281 nan 8.380 nan 0.000 0.422 86 E N 1.119 121.326 120.200 0.012 0.000 2.085 86 E HA -0.161 4.189 4.350 0.000 0.000 0.194 86 E C 2.061 178.520 176.600 -0.234 0.000 0.994 86 E CA 0.323 56.721 56.400 -0.004 0.000 0.801 86 E CB -0.567 29.208 29.700 0.125 0.000 0.743 86 E HN 0.246 nan 8.360 nan 0.000 0.453 87 L N 2.002 123.124 121.223 -0.169 0.000 1.997 87 L HA -0.226 4.114 4.340 0.000 0.000 0.216 87 L C 1.993 178.694 176.870 -0.281 0.000 1.074 87 L CA 1.968 56.677 54.840 -0.218 0.000 0.763 87 L CB -0.541 41.470 42.059 -0.079 0.000 0.890 87 L HN -0.036 nan 8.230 nan 0.000 0.434 88 E N -0.184 119.906 120.200 -0.183 0.000 2.085 88 E HA -0.266 4.084 4.350 0.000 0.000 0.194 88 E C 2.141 178.608 176.600 -0.222 0.000 0.994 88 E CA 1.484 57.777 56.400 -0.178 0.000 0.801 88 E CB -0.281 29.363 29.700 -0.094 0.000 0.743 88 E HN 0.677 nan 8.360 nan 0.000 0.453 89 E N 0.115 120.197 120.200 -0.197 0.000 2.038 89 E HA -0.200 4.150 4.350 0.000 0.000 0.195 89 E C 2.266 178.588 176.600 -0.462 0.000 1.000 89 E CA 1.356 57.659 56.400 -0.162 0.000 0.803 89 E CB -0.171 29.569 29.700 0.067 0.000 0.750 89 E HN 0.254 nan 8.360 nan 0.000 0.448 90 C N 1.062 119.726 119.300 -1.061 0.000 2.398 90 C HA -0.173 4.287 4.460 0.000 0.000 0.276 90 C C 2.529 177.097 174.990 -0.704 0.000 1.222 90 C CA 1.372 59.469 59.018 -1.534 0.000 1.746 90 C CB -0.741 25.987 27.740 -1.687 0.000 2.039 90 C HN 0.367 nan 8.230 nan 0.000 0.470 91 K N 0.643 120.690 120.400 -0.589 0.000 2.074 91 K HA -0.220 4.100 4.320 0.000 0.000 0.209 91 K C 2.063 178.424 176.600 -0.398 0.000 1.048 91 K CA 2.357 58.288 56.287 -0.593 0.000 0.926 91 K CB -0.076 32.047 32.500 -0.627 0.000 0.713 91 K HN 0.699 nan 8.250 nan 0.000 0.444 92 K N 0.759 120.980 120.400 -0.298 0.000 2.057 92 K HA -0.150 4.170 4.320 0.000 0.000 0.206 92 K C 1.842 178.324 176.600 -0.196 0.000 1.050 92 K CA 1.718 57.888 56.287 -0.196 0.000 0.935 92 K CB -0.351 32.070 32.500 -0.132 0.000 0.715 92 K HN 0.136 nan 8.250 nan 0.000 0.439 93 E N -0.712 119.361 120.200 -0.211 0.000 2.152 93 E HA -0.074 4.276 4.350 0.000 0.000 0.192 93 E C -0.360 175.912 176.600 -0.546 0.000 0.983 93 E CA 0.686 56.909 56.400 -0.296 0.000 0.818 93 E CB 0.209 29.861 29.700 -0.080 0.000 0.758 93 E HN 0.459 nan 8.360 nan 0.000 0.467 94 Y N -0.535 119.620 120.300 -0.241 0.000 2.592 94 Y HA 0.245 4.795 4.550 0.000 0.000 0.354 94 Y C -2.027 173.754 175.900 -0.199 0.000 1.063 94 Y CA -1.882 56.095 58.100 -0.205 0.000 1.205 94 Y CB 1.647 39.949 38.460 -0.264 0.000 1.106 94 Y HN 0.098 nan 8.280 nan 0.000 0.649 95 P HA -0.016 nan 4.420 nan 0.000 0.231 95 P C 0.182 177.562 177.300 0.134 0.000 1.168 95 P CA 1.051 64.151 63.100 -0.001 0.000 0.779 95 P CB 0.627 32.313 31.700 -0.023 0.000 0.844 96 N N -0.122 118.630 118.700 0.087 0.000 2.235 96 N HA 0.181 4.921 4.740 0.000 0.000 0.209 96 N C 0.432 175.936 175.510 -0.009 0.000 1.122 96 N CA -0.010 53.066 53.050 0.043 0.000 0.845 96 N CB 0.694 39.203 38.487 0.035 0.000 1.004 96 N HN 0.110 nan 8.380 nan 0.000 0.499 97 A N 0.570 123.430 122.820 0.066 0.000 2.312 97 A HA 0.605 4.925 4.320 0.000 0.000 0.326 97 A C -0.443 177.116 177.584 -0.042 0.000 1.172 97 A CA -0.527 51.520 52.037 0.016 0.000 0.821 97 A CB 0.319 19.397 19.000 0.130 0.000 1.166 97 A HN 0.056 nan 8.150 nan 0.000 0.493 98 F N 1.363 121.221 119.950 -0.153 0.000 2.495 98 F HA 0.385 4.912 4.527 -0.000 0.000 0.365 98 F C 0.396 176.262 175.800 0.111 0.000 1.090 98 F CA 0.437 58.399 58.000 -0.063 0.000 1.235 98 F CB 0.401 39.302 39.000 -0.165 0.000 1.119 98 F HN 0.270 nan 8.300 nan 0.000 0.562 99 I N 4.168 125.021 120.570 0.471 0.000 2.474 99 I HA 0.515 4.685 4.170 0.000 0.000 0.294 99 I C -0.410 175.951 176.117 0.407 0.000 1.005 99 I CA -0.939 60.611 61.300 0.417 0.000 1.113 99 I CB 1.980 40.101 38.000 0.203 0.000 1.289 99 I HN 0.616 nan 8.210 nan 0.000 0.436 100 R N 6.121 126.831 120.500 0.350 0.000 2.807 100 R HA 0.782 5.122 4.340 0.000 0.000 0.276 100 R C -1.539 174.727 176.300 -0.057 0.000 0.979 100 R CA -0.825 55.339 56.100 0.107 0.000 0.928 100 R CB 1.932 32.198 30.300 -0.057 0.000 1.191 100 R HN 0.488 nan 8.270 nan 0.000 0.471 101 I N 3.809 124.203 120.570 -0.294 0.000 2.359 101 I HA 0.388 4.558 4.170 0.000 0.000 0.294 101 I C 0.155 175.928 176.117 -0.573 0.000 0.987 101 I CA -1.125 59.916 61.300 -0.432 0.000 1.225 101 I CB 1.498 39.176 38.000 -0.537 0.000 1.366 101 I HN 0.650 nan 8.210 nan 0.000 0.466 102 I N 1.920 122.255 120.570 -0.391 0.000 3.002 102 I HA 0.942 5.113 4.170 0.000 0.000 0.310 102 I C -0.159 175.713 176.117 -0.408 0.000 1.087 102 I CA -0.708 60.328 61.300 -0.441 0.000 1.017 102 I CB 2.279 39.992 38.000 -0.478 0.000 1.226 102 I HN 0.530 nan 8.210 nan 0.000 0.443 103 G N 3.196 111.727 108.800 -0.447 0.000 2.702 103 G HA2 0.656 4.616 3.960 0.000 0.000 0.295 103 G HA3 0.656 4.616 3.960 0.000 0.000 0.295 103 G C -1.474 173.187 174.900 -0.399 0.000 1.446 103 G CA -0.400 44.533 45.100 -0.280 0.000 0.983 103 G HN 0.419 nan 8.290 nan 0.000 0.520 104 F N 1.865 121.776 119.950 -0.065 0.000 2.411 104 F HA 0.294 4.821 4.527 0.000 0.000 0.350 104 F C 0.553 176.326 175.800 -0.045 0.000 1.114 104 F CA -0.820 57.135 58.000 -0.076 0.000 1.135 104 F CB 1.851 40.871 39.000 0.033 0.000 1.120 104 F HN 0.300 nan 8.300 nan 0.000 0.495 105 D N 1.826 122.227 120.400 0.002 0.000 2.317 105 D HA 0.069 4.709 4.640 0.000 0.000 0.234 105 D C 0.808 177.214 176.300 0.177 0.000 1.112 105 D CA -0.081 54.009 54.000 0.151 0.000 0.840 105 D CB 1.509 42.341 40.800 0.054 0.000 1.078 105 D HN 0.576 nan 8.370 nan 0.000 0.486 106 S N 3.279 119.096 115.700 0.196 0.000 2.522 106 S HA -0.054 4.417 4.470 0.000 0.000 0.227 106 S C 1.190 175.840 174.600 0.084 0.000 0.986 106 S CA 0.071 58.341 58.200 0.116 0.000 0.929 106 S CB 0.046 63.301 63.200 0.091 0.000 0.769 106 S HN 0.447 nan 8.310 nan 0.000 0.529 107 N N 2.015 120.776 118.700 0.102 0.000 2.250 107 N HA 0.089 4.829 4.740 0.000 0.000 0.181 107 N C 1.557 177.104 175.510 0.061 0.000 1.017 107 N CA 0.823 53.918 53.050 0.074 0.000 0.866 107 N CB -0.125 38.413 38.487 0.086 0.000 0.985 107 N HN 0.511 nan 8.380 nan 0.000 0.429 108 R N 0.744 121.285 120.500 0.069 0.000 2.362 108 R HA 0.127 4.467 4.340 0.000 0.000 0.227 108 R C -0.208 176.117 176.300 0.042 0.000 0.905 108 R CA -0.111 56.018 56.100 0.049 0.000 1.067 108 R CB 0.395 30.724 30.300 0.047 0.000 1.078 108 R HN 0.161 nan 8.270 nan 0.000 0.516 109 E N 1.108 121.342 120.200 0.056 0.000 2.238 109 E HA -0.180 4.170 4.350 0.000 0.000 0.219 109 E C -1.209 175.433 176.600 0.071 0.000 1.275 109 E CA 0.254 56.695 56.400 0.067 0.000 0.714 109 E CB -0.656 29.069 29.700 0.041 0.000 1.154 109 E HN 0.113 nan 8.360 nan 0.000 0.363 110 V N -0.149 119.791 119.914 0.043 0.000 2.735 110 V HA 0.342 4.462 4.120 0.000 0.000 0.310 110 V C 0.324 176.363 176.094 -0.091 0.000 1.061 110 V CA -1.068 61.225 62.300 -0.012 0.000 0.913 110 V CB 1.840 33.625 31.823 -0.064 0.000 1.005 110 V HN 0.149 nan 8.190 nan 0.000 0.428 111 Q N 1.018 120.726 119.800 -0.153 0.000 2.289 111 Q HA 0.204 4.544 4.340 0.000 0.000 0.273 111 Q C 0.059 175.824 176.000 -0.392 0.000 1.029 111 Q CA -0.220 55.373 55.803 -0.351 0.000 0.896 111 Q CB 0.977 29.483 28.738 -0.387 0.000 1.182 111 Q HN 0.907 nan 8.270 nan 0.000 0.385 112 C N 2.668 121.599 119.300 -0.614 0.000 3.019 112 C HA 0.300 4.760 4.460 0.000 0.000 0.295 112 C C 0.438 175.102 174.990 -0.543 0.000 1.256 112 C CA -0.227 58.343 59.018 -0.747 0.000 1.706 112 C CB 0.378 27.125 27.740 -1.654 0.000 2.153 112 C HN 0.664 nan 8.230 nan 0.000 0.618 113 I N 0.651 120.949 120.570 -0.454 0.000 2.569 113 I HA 0.524 4.694 4.170 0.000 0.000 0.296 113 I C -0.257 175.708 176.117 -0.252 0.000 1.028 113 I CA 0.296 61.485 61.300 -0.184 0.000 1.082 113 I CB 1.544 39.514 38.000 -0.050 0.000 1.264 113 I HN 0.016 nan 8.210 nan 0.000 0.429 114 S N 6.506 122.109 115.700 -0.162 0.000 2.590 114 S HA 0.703 5.173 4.470 0.000 0.000 0.286 114 S C -1.303 173.270 174.600 -0.045 0.000 1.147 114 S CA -0.538 57.520 58.200 -0.238 0.000 0.963 114 S CB 0.480 63.536 63.200 -0.240 0.000 1.124 114 S HN 0.507 nan 8.310 nan 0.000 0.458 115 F N 2.221 122.142 119.950 -0.047 0.000 2.693 115 F HA 0.741 5.268 4.527 0.000 0.000 0.309 115 F C -1.236 174.569 175.800 0.009 0.000 1.129 115 F CA -1.414 56.583 58.000 -0.006 0.000 0.948 115 F CB 0.577 39.593 39.000 0.025 0.000 1.315 115 F HN 0.388 nan 8.300 nan 0.000 0.447 116 I N 2.370 123.171 120.570 0.385 0.000 2.441 116 I HA 0.573 4.743 4.170 0.000 0.000 0.287 116 I C 0.532 176.872 176.117 0.371 0.000 1.049 116 I CA 0.043 61.508 61.300 0.276 0.000 1.381 116 I CB 1.489 39.565 38.000 0.127 0.000 1.409 116 I HN 0.853 nan 8.210 nan 0.000 0.523 117 A N 6.603 129.625 122.820 0.337 0.000 2.358 117 A HA 0.275 4.595 4.320 0.000 0.000 0.223 117 A C -0.252 177.500 177.584 0.279 0.000 1.218 117 A CA 0.079 52.312 52.037 0.326 0.000 0.942 117 A CB 0.029 19.220 19.000 0.320 0.000 1.005 117 A HN 0.678 nan 8.150 nan 0.000 0.514 118 Y N 0.062 120.417 120.300 0.092 0.000 2.409 118 Y HA 0.431 4.981 4.550 0.000 0.000 0.321 118 Y C -1.654 174.252 175.900 0.010 0.000 1.209 118 Y CA -0.927 57.191 58.100 0.029 0.000 1.086 118 Y CB 0.894 39.354 38.460 0.000 0.000 1.320 118 Y HN 0.048 nan 8.280 nan 0.000 0.440 119 K N 7.345 127.384 120.400 -0.603 0.000 2.259 119 K HA 0.578 4.898 4.320 0.000 0.000 0.249 119 K C -2.811 173.234 176.600 -0.925 0.000 0.942 119 K CA -2.011 53.909 56.287 -0.612 0.000 0.816 119 K CB 2.200 34.514 32.500 -0.309 0.000 1.155 119 K HN 0.317 nan 8.250 nan 0.000 0.428 120 P HA 0.048 nan 4.420 nan 0.000 0.286 120 P C -0.830 176.384 177.300 -0.144 0.000 1.293 120 P CA -0.504 62.382 63.100 -0.356 0.000 0.770 120 P CB 0.322 31.835 31.700 -0.313 0.000 1.206 121 A N -0.743 122.049 122.820 -0.046 0.000 2.454 121 A HA 0.481 4.801 4.320 0.000 0.000 0.260 121 A C 1.195 178.749 177.584 -0.050 0.000 1.106 121 A CA 0.472 52.485 52.037 -0.039 0.000 0.780 121 A CB -1.467 17.517 19.000 -0.026 0.000 1.044 121 A HN 0.871 nan 8.150 nan 0.000 0.498 122 G N 0.654 109.380 108.800 -0.123 0.000 2.131 122 G HA2 -0.203 3.757 3.960 0.000 0.000 0.223 122 G HA3 -0.203 3.757 3.960 0.000 0.000 0.223 122 G C -0.216 174.411 174.900 -0.455 0.000 0.990 122 G CA 0.558 45.496 45.100 -0.270 0.000 0.671 122 G HN 0.795 nan 8.290 nan 0.000 0.521 123 Y N 0.000 120.280 120.300 -0.033 0.000 2.660 123 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 123 Y CA 0.000 58.133 58.100 0.054 0.000 1.940 123 Y CB 0.000 38.480 38.460 0.033 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758